4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate

C17H22O2 — CID 15712219

IUPAC4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
SMILESCC(=O)OC1CC2CC1C1C3CC(C4CC=CC43)C21
InChIInChI=1S/C17H22O2/c1-8(18)19-15-6-9-5-14(15)17-13-7-12(16(9)17)10-3-2-4-11(10)13/h2,4,9-17H,3,5-7H2,1H3
InChIKeyXLXAYVBGNKQPSP-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.03
Rot. Bonds1

About 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate

4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate (PubChem CID 15712219) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate.

Molecular Properties

Compound Name4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
PubChem CID15712219
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate
SMILESCC(=O)OC1CC2CC1C1C3CC(C4CC=CC43)C21
InChIInChI=1S/C17H22O2/c1-8(18)19-15-6-9-5-14(15)17-13-7-12(16(9)17)10-3-2-4-11(10)13/h2,4,9-17H,3,5-7H2,1H3
InChIKeyXLXAYVBGNKQPSP-UHFFFAOYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl propanoate
CID 102096680
[(1S,2S,6S,7R,8R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 98048334
[(1S,2S,6S,7R,8S)-8-tricyclo[5.2.1.02,6]dec-3-enyl] acetate
CID 98078056
[(6R)-8-tricyclo[5.2.1.02,6]dec-4-enyl] acetate
CID 89153529
4-hexacyclo[6.6.1.13,6.110,13.02,7.09,14]heptadec-11-enyl acetate
CID 139797076
[(1R,2R,3S,4R,6R,7S,8R)-4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] acetate
CID 124895627
ethane;pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-10-ene
CID 91063776
[(1R,3aR,6aS)-1,2,3,3a,6,6a-hexahydropentalen-1-yl] acetate
CID 10511257
[(1R,2S,4S,5R,6R)-3-oxatricyclo[3.2.1.02,4]octan-6-yl] acetate
CID 124920048
cyclopenta-1,3-diene;heptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosa-5,14-diene;pentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,10-diene;tricyclo[5.2.1.02,6]deca-3,8-diene;8-tricyclo[5.2.1.02,6]dec-4-enyl prop-2-enoate
CID 165070556
8-tricyclo[5.2.1.02,6]dec-3-enyl 2-phenylacetate
CID 69239662
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468

Frequently Asked Questions

What is the IUPAC name of 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate?
The IUPAC name of 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate (CID 15712219) is 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate.
What is the SMILES notation for 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate?
The canonical SMILES for 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate is CC(=O)OC1CC2CC1C1C3CC(C4CC=CC43)C21.
What is the InChIKey of 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate?
The InChIKey is XLXAYVBGNKQPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-8(18)19-15-6-9-5-14(15)17-13-7-12(16(9)17)10-3-2-4-11(10)13/h2,4,9-17H,3,5-7H2,1H3.
What are the key properties of 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate?
4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate has a molecular weight of 258.36 g/mol, XLogP of 3.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentacyclo[6.5.1.13,6.02,7.09,13]pentadec-11-enyl acetate is sourced from PubChem (CID 15712219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).